6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid

C33H22ClFN8O4 — CID 121348962

IUPAC6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(NC(=O)C3c4cccc(-c5cncnc5)c4CCN3C(=O)c3cn(-c4cccc(Cl)c4F)nn3)ccc2n1
InChIInChI=1S/C33H22ClFN8O4/c34-24-5-2-6-28(29(24)35)43-16-27(40-41-43)32(45)42-12-11-22-21(19-14-36-17-37-15-19)3-1-4-23(22)30(42)31(44)38-20-8-10-25-18(13-20)7-9-26(39-25)33(46)47/h1-10,13-17,30H,11-12H2,(H,38,44)(H,46,47)
InChIKeyCBWGFRXFDKEMRZ-UHFFFAOYSA-N
MW649.04 g/mol
LogP5.14
Rot. Bonds6

About 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid

6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid (PubChem CID 121348962) has the molecular formula C33H22ClFN8O4 and a molecular weight of 649.04 g/mol. Its IUPAC name is 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid
PubChem CID121348962
Molecular FormulaC33H22ClFN8O4
Molecular Weight649.04 g/mol
Exact Mass648.14
IUPAC Name6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(NC(=O)C3c4cccc(-c5cncnc5)c4CCN3C(=O)c3cn(-c4cccc(Cl)c4F)nn3)ccc2n1
InChIInChI=1S/C33H22ClFN8O4/c34-24-5-2-6-28(29(24)35)43-16-27(40-41-43)32(45)42-12-11-22-21(19-14-36-17-37-15-19)3-1-4-23(22)30(42)31(44)38-20-8-10-25-18(13-20)7-9-26(39-25)33(46)47/h1-10,13-17,30H,11-12H2,(H,38,44)(H,46,47)
InChIKeyCBWGFRXFDKEMRZ-UHFFFAOYSA-N
XLogP5.14
TPSA156.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.04
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid with MolForge

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Related Compounds

US9738655, Example 55
CID 121348942
4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carbonyl)-5-(pyrimidin-5-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamido)benzoic acid
CID 86295306
US9738655, Example 14
CID 117601612
US9738655, Example 91
CID 117602090
US9738655, Example 246
CID 117602346
US9738655, Example 13
CID 117626242
US9738655, Example 143
CID 117626271
US9738655, Example 26
CID 117626327
US9738655, Example 181
CID 117626379
US9738655, Example 183
CID 117626381
US9738655, Example 130
CID 121348762
US9738655, Example 284
CID 121348764

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid?
The IUPAC name of 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid (CID 121348962) is 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid?
The canonical SMILES for 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid is O=C(O)c1ccc2cc(NC(=O)C3c4cccc(-c5cncnc5)c4CCN3C(=O)c3cn(-c4cccc(Cl)c4F)nn3)ccc2n1.
What is the InChIKey of 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid?
The InChIKey is CBWGFRXFDKEMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClFN8O4/c34-24-5-2-6-28(29(24)35)43-16-27(40-41-43)32(45)42-12-11-22-21(19-14-36-17-37-15-19)3-1-4-23(22)30(42)31(44)38-20-8-10-25-18(13-20)7-9-26(39-25)33(46)47/h1-10,13-17,30H,11-12H2,(H,38,44)(H,46,47).
What are the key properties of 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid?
6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid has a molecular weight of 649.04 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]quinoline-2-carboxylic acid is sourced from PubChem (CID 121348962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).